sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane

C37H65N2NaO8 — CID 161352046

IUPACsodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane
SMILESC.C.C/C(=C\[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)CO.C/C(=C\[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)COCc1ccccc1.[H-].[Na+]
InChIInChI=1S/C21H31NO4.C14H25NO4.2CH4.Na.H/c1-16(13-24-14-17-10-8-7-9-11-17)12-18-15-25-21(5,6)22(18)19(23)26-20(2,3)4;1-10(8-16)7-11-9-18-14(5,6)15(11)12(17)19-13(2,3)4;;;;/h7-12,18H,13-15H2,1-6H3;7,11,16H,8-9H2,1-6H3;2*1H4;;/q;;;;+1;-1/b16-12+;10-7+;;;;/t18-;11-;;;;/m00..../s1
InChIKeyTXUVBURKQUCEJR-WCKGRNKWSA-N
MW688.92 g/mol
LogP5.21
Rot. Bonds7

About sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane

sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane (PubChem CID 161352046) has the molecular formula C37H65N2NaO8 and a molecular weight of 688.92 g/mol. Its IUPAC name is sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane.

Molecular Properties

Compound Namesodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane
PubChem CID161352046
Molecular FormulaC37H65N2NaO8
Molecular Weight688.92 g/mol
Exact Mass688.46
IUPAC Namesodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane
SMILESC.C.C/C(=C\[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)CO.C/C(=C\[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)COCc1ccccc1.[H-].[Na+]
InChIInChI=1S/C21H31NO4.C14H25NO4.2CH4.Na.H/c1-16(13-24-14-17-10-8-7-9-11-17)12-18-15-25-21(5,6)22(18)19(23)26-20(2,3)4;1-10(8-16)7-11-9-18-14(5,6)15(11)12(17)19-13(2,3)4;;;;/h7-12,18H,13-15H2,1-6H3;7,11,16H,8-9H2,1-6H3;2*1H4;;/q;;;;+1;-1/b16-12+;10-7+;;;;/t18-;11-;;;;/m00..../s1
InChIKeyTXUVBURKQUCEJR-WCKGRNKWSA-N
XLogP5.21
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.92
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane with MolForge

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Related Compounds

tert-butyl (4S)-4-(3-hydroxy-2-methylprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91132840
tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70331613
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (4S)-2,2-dimethyl-4-(1-phenylmethoxycyclopropyl)-1,3-oxazolidine-3-carboxylate
CID 140762758
benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 146673646
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
tert-butyl (4R)-4-(5-bromo-2-methylpent-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67918992
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
tert-butyl (4S)-4-[(Z,1R)-4-hydroxy-1-phenylmethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 54752640

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane?
The IUPAC name of sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane (CID 161352046) is sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane.
What is the SMILES notation for sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane?
The canonical SMILES for sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane is C.C.C/C(=C\[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)CO.C/C(=C\[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)COCc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane?
The InChIKey is TXUVBURKQUCEJR-WCKGRNKWSA-N. The full InChI is InChI=1S/C21H31NO4.C14H25NO4.2CH4.Na.H/c1-16(13-24-14-17-10-8-7-9-11-17)12-18-15-25-21(5,6)22(18)19(23)26-20(2,3)4;1-10(8-16)7-11-9-18-14(5,6)15(11)12(17)19-13(2,3)4;;;;/h7-12,18H,13-15H2,1-6H3;7,11,16H,8-9H2,1-6H3;2*1H4;;/q;;;;+1;-1/b16-12+;10-7+;;;;/t18-;11-;;;;/m00..../s1.
What are the key properties of sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane?
sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane has a molecular weight of 688.92 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane is sourced from PubChem (CID 161352046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).